4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one

C29H35N5O4S — CID 70034019

IUPAC4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccsc1C(=O)N1CCC(Nc2ccc(CCNCC(O)COc3cccc4[nH]c(=O)[nH]c34)cc2)CC1
InChIInChI=1S/C29H35N5O4S/c1-19-12-16-39-27(19)28(36)34-14-10-22(11-15-34)31-21-7-5-20(6-8-21)9-13-30-17-23(35)18-38-25-4-2-3-24-26(25)33-29(37)32-24/h2-8,12,16,22-23,30-31,35H,9-11,13-15,17-18H2,1H3,(H2,32,33,37)
InChIKeyIGOJQYVXCIXSTD-UHFFFAOYSA-N
MW549.70 g/mol
LogP3.51
Rot. Bonds11

About 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one

4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 70034019) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
PubChem CID70034019
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccsc1C(=O)N1CCC(Nc2ccc(CCNCC(O)COc3cccc4[nH]c(=O)[nH]c34)cc2)CC1
InChIInChI=1S/C29H35N5O4S/c1-19-12-16-39-27(19)28(36)34-14-10-22(11-15-34)31-21-7-5-20(6-8-21)9-13-30-17-23(35)18-38-25-4-2-3-24-26(25)33-29(37)32-24/h2-8,12,16,22-23,30-31,35H,9-11,13-15,17-18H2,1H3,(H2,32,33,37)
InChIKeyIGOJQYVXCIXSTD-UHFFFAOYSA-N
XLogP3.51
TPSA122.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one (CID 70034019) is 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one is Cc1ccsc1C(=O)N1CCC(Nc2ccc(CCNCC(O)COc3cccc4[nH]c(=O)[nH]c34)cc2)CC1.
What is the InChIKey of 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IGOJQYVXCIXSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-19-12-16-39-27(19)28(36)34-14-10-22(11-15-34)31-21-7-5-20(6-8-21)9-13-30-17-23(35)18-38-25-4-2-3-24-26(25)33-29(37)32-24/h2-8,12,16,22-23,30-31,35H,9-11,13-15,17-18H2,1H3,(H2,32,33,37).
What are the key properties of 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one?
4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 549.70 g/mol, XLogP of 3.51, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 70034019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).